CID 3071701

1,8-bis(4-butoxyphenyl)-2,7-bis(4-morpholinylmethyl)-1,8-octanedione dihydrochloride

Structural Information

Molecular Formula
C38H56N2O6
SMILES
CCCCOC1=CC=C(C=C1)C(=O)C(CCCCC(CN2CCOCC2)C(=O)C3=CC=C(C=C3)OCCCC)CN4CCOCC4
InChI
InChI=1S/C38H56N2O6/c1-3-5-23-45-35-15-11-31(12-16-35)37(41)33(29-39-19-25-43-26-20-39)9-7-8-10-34(30-40-21-27-44-28-22-40)38(42)32-13-17-36(18-14-32)46-24-6-4-2/h11-18,33-34H,3-10,19-30H2,1-2H3
InChIKey
UGRYWTXRUGEANH-UHFFFAOYSA-N
Compound name
1,8-bis(4-butoxyphenyl)-2,7-bis(morpholin-4-ylmethyl)octane-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

636.4138 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.42108 262.0
[M+Na]+ 659.40302 254.4
[M-H]- 635.40652 267.4
[M+NH4]+ 654.44762 254.6
[M+K]+ 675.37696 252.5
[M+H-H2O]+ 619.41106 246.4
[M+HCOO]- 681.41200 264.5
[M+CH3COO]- 695.42765 267.9
[M+Na-2H]- 657.38847 252.2
[M]+ 636.41325 262.0
[M]- 636.41435 262.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.